1-(cyclopropylmethyl)-4-(1-methyl-1H-pyrazole-4-carbonyl)-2-(propan-2-yl)-1,4-diazepane

• ChemBase编号: 564955
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c1(C(=O)N2CC(N(CC3CC3)CCC2)C(C)C)cn(nc1)C
• Canonical SMILES: CC(C1CN(CCCN1CC1CC1)C(=O)c1cnn(c1)C)C
• InChI: InChI=1S/C17H28N4O/c1-13(2)16-12-21(17(22)15-9-18-19(3)11-15)8-4-7-20(16)10-14-5-6-14/h9,11,13-14,16H,4-8,10,12H2,1-3H3
• InChIKey: XLKFKPZSBNKUCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-4-(1-methyl-1H-pyrazole-4-carbonyl)-2-(propan-2-yl)-1,4-diazepane
• IUPAC传统名: 1-(cyclopropylmethyl)-2-isopropyl-4-(1-methylpyrazole-4-carbonyl)-1,4-diazepane
• 别名: 1-(cyclopropylmethyl)-2-isopropyl-4-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-1,4-diazepane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.6563466
• LogD (pH = 7.4): -0.27257913
• Log P: 1.6908251
• 摩尔折射率: 100.1051 cm^3
• 极化性: 33.903385 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.58
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4